ChemSpider 2D Image | (7aR,7bR,9aR,10R,12aR,12bS)-7a,9a-Dimethyl-10-[(2R)-6-methyl-2-heptanyl]-6,7,7a,7b,8,9,9a,10,11,12,12a,12b-dodecahydrobenzo[d]indeno[4,5-b]azepin-2(1H)-one | C27H43NO

(7aR,7bR,9aR,10R,12aR,12bS)-7a,9a-Dimethyl-10-[(2R)-6-methyl-2-heptanyl]-6,7,7a,7b,8,9,9a,10,11,12,12a,12b-dodecahydrobenzo[d]indeno[4,5-b]azepin-2(1H)-one

  • Molecular FormulaC27H43NO
  • Average mass397.636 Da
  • Monoisotopic mass397.334473 Da
  • ChemSpider ID77431499

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(7aR,7bR,9aR,10R,12aR,12bS)-7a,9a-Dimethyl-10-[(2R)-6-methyl-2-heptanyl]-6,7,7a,7b,8,9,9a,10,11,12,12a,12b-dodecahydrobenzo[d]indeno[4,5-b]azepin-2(1H)-on [German] [ACD/IUPAC Name]
(7aR,7bR,9aR,10R,12aR,12bS)-7a,9a-Dimethyl-10-[(2R)-6-methyl-2-heptanyl]-6,7,7a,7b,8,9,9a,10,11,12,12a,12b-dodecahydrobenzo[d]indeno[4,5-b]azepin-2(1H)-one [ACD/IUPAC Name]
(7aR,7bR,9aR,10R,12aR,12bS)-7a,9a-Diméthyl-10-[(2R)-6-méthyl-2-heptanyl]-6,7,7a,7b,8,9,9a,10,11,12,12a,12b-dodécahydrobenzo[d]indéno[4,5-b]azépin-2(1H)-one [French] [ACD/IUPAC Name]
Benz[d]indeno[4,5-b]azepin-2(1H)-one, 10-[(1R)-1,5-dimethylhexyl]-6,7,7a,7b,8,9,9a,10,11,12,12a,12b-dodecahydro-7a,9a-dimethyl-, (7aR,7bR,9aR,10R,12aR,12bS)- [ACD/Index Name]
19682-30-5 [RN]
7a-Aza-B-homocholesta-3,5-dien-7-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 546.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 337.8±7.6 °C
Index of Refraction: 1.537
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.29
ACD/LogD (pH 5.5): 7.45
ACD/BCF (pH 5.5): 271692.84
ACD/KOC (pH 5.5): 269952.47
ACD/LogD (pH 7.4): 7.45
ACD/BCF (pH 7.4): 271693.16
ACD/KOC (pH 7.4): 269952.75
Polar Surface Area: 29 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 39.2±5.0 dyne/cm
Molar Volume: 391.2±5.0 cm3

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